MMsINC Database Search


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MMsINC code: MMs01198958

Type: Neutral
Formula: C₂₁H₁₅FN₂OS

SMILES:

S(Cc1ccccc1)C1=Nc2c(cccc2)C(=O)N1c1cc(F)ccc1

InChI:

InChI=1/C21H15FN2OS/c22-16-9-6-10-17(13-16)24-20(25)18-11-4-5-12-19(18)23-21(24)26-14-15-7-2-1-3-8-15/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9386 kcal/mol

Physical Properties
Molecular Weight: 362.428 g/mol	logS: -7.02004	SlogP: 5.6734	Reactive groups: 0

Topological Properties
Globularity: 0.102643	Sterimol/B1: 3.65755	Sterimol/B2: 3.8245	Sterimol/B3: 5.12735
Sterimol/B4: 8.31623	Sterimol/L: 16.0573

Surface and Volume Properties
Accessible surface: 604.283	Positive charged surface: 322.94	Negative charged surface: 281.343	Volume: 334.125
Hydrophobic surface: 548.303	Hydrophilic surface: 55.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.